On the role of inter- and intra-molecular potentials in the simulation of vitrification with the bond fluctuation model

Polymer

Volumn 46, Issue 18, 2005, Pages 7463-7472

  Molina Mateo, J ^a   Meseguer Duenas J M ^a   Gomez Ribelles J L ^a  

^a UNIVERSITAT POLITÈCNICA DE VALÈNCIA   (Spain)

Author keywords

Bond fluctuation model; Dynamically accessible volume; Glass transition

Indexed keywords

COMPUTER SIMULATION; GLASS TRANSITION; MATHEMATICAL MODELS; MOLECULES; PARAMETER ESTIMATION; THERMAL EFFECTS;

BOND FLUCTUATION MODEL; DYNAMICALLY ACCESSIBLE VOLUME; MOLECULAR POTENTIAL;

VITRIFICATION;

POLYMER SCIENCE;

EID: 23644437491     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2005.06.022     Document Type: Article

References (64)

1. G.P. Johary, A. Hallbrucker, and E. Mayer Nature 330 1987 552
2. R.O. Davies, and G.O. Jones Adv Phys 2 1953 370
3. N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, and E. Teller J Chem Phys 21 1953 1087 1092
4. C. Bennemann, J. Baschnagel, and W. Paul European Phys J B 10 1999 323
5. C. Bennemann, J. Baschnagel, W. Paul, and K. Binder Comput Theor Polym Sci 9 1999 217
6. N. Moe, and M.D. Ediger Phys Rev E 59 1 1999 623 630
7. B. Dünweg, and K. Kremer Phys Rev Lett 66 23 1991 2996 2999
8. K. Kremer, G.S. Grest, and I. Carmesin Phys Rev Lett 61 5 1988 566 569
9. S.N. Naess, H.M. Adland, A. Mikkelsen, and A. Elgsaeter Physica A 294 2001 323 339
10. K. Fukui, B. Sumpter, M. Barnes, and D. Noid Polym J 31 8 1999 664 671
11. N.R. Kenkare, C.K. Hall, and A. Khan J Chem Phys 113 1 2000 404 418
12. E.R. Duering, K. Kremer, and G.S. Grest Phys Rev Lett 67 25 1991 3531 3534
13. I. Neelov, A. Darinskii, N. Balabaev, and F. Sundholm Polym Sci 40 12 1998 1203 1211
14. H. Liu, and A. Chakrabarti Polymer 40 1999 7285 7293
15. C. Bennemann, W. Paul, J. Baschnagel, and K. Binder J Phys: Condens Matter 11 1999 2179
16. B.J. Alder, and T.E. Wainwright J Chem Phys 27 5 1957 1208 1209
17. K. Binder Monte Carlo and molecular dynamics simulations in polymer science 1995 Oxford University Press Oxford
18. K. Kremer, and J.W. Lyklema Phys Rev Lett 54 4 1985 267 269
19. C. Vanderzande Lattice models of polymers 1998 Cambridge University Press Cambridge
20. M.P. Balogh, and W.G. Madden Macromolecules 30 1997 5096 5103
21. B. Lobe, J. Baschnagel, and K. Binder Macromolecules 27 1994 3658 3665
22. L. Toma, S. Toma, and J. Subirana Macromolecules 31 1998 2328 2334
23. T.C. Clancy, and S.E. Webber Macromolecules 30 1997 1340 1346
24. M. Müller, and K. Binder Macromolecules 31 1998 8323 8346
25. P.Y. Lai Chin J Phys 36 3 1998 494 500
26. K. Okun, M. Wolfgardt, J. Baschnagel, and K. Binder Macromolecules 30 1997 2075 3085
27. K. Binder Comput Phys Commun 121 1999 168 175
28. J. Baschnagel J Phys: Condens Matter 8 1996 9599 9603
29. W. Paul Proceedings of the international workshop on non equilibrium phenomena in supercooled fluids, glasses and amorphous materials 1996 220 224
30. M. Wittkop, T. Hölzl, S. Kreitmeier, and D. Göritz J Non-Cryst Solids 201 1996 199 210
31. M. Tanaka, K. Iwata, and N. Kuzuu Comput Theor Polym Sci 10 2000 299 308
32. I. Carmesin, and K. Kremer Macromolecules 21 1988 2819 2823
33. H. Deutsch, and K. Binder J Chem Phys 94 1990 2294 2304
34. W. Paul, K. Binder, D. Heermann, and K. Kremer J Chem Phys 95 10 1991 7726 7740
35. J. Wittmer, W. Paul, and K. Binder Macromolecules 25 1992 7211 7219
36. A. López Rodriguez, H.P. Wittmann, and K. Binder Macromolecules 23 1990 4327 4335
37. C.W. Yong, and P.G. Higgs Macromolecules 32 1999 5062 5071
38. M. Muller, K. Binder, and L. Schäfer Macromolecules 33 2000 4568 4580
39. A. Rubio, M. Storey, J. Felicity, M. Lodge, and J.J. Freire Macromol Theory Simul 11 2 2002 171 183
40. M. Muller Macromolecules 30 1997 6353 6357
41. J. Baschnagel, W. Paul, V. Tries, and K. Binder Macromolecules 31 1998 3856 3867
42. H.P. Deutsch, and K. Binder Macromolecules 25 1992 6214 6230
43. M. Müller Macromolecules 28 1995 6556 6564
44. M. Müller, and K. Binder Macromolecules 28 1995 1825 1834
45. W. Jilge, I. Carmesin, K. Kremer, and K. Binder Macromolecules 23 1990 5001 5013
46. J. Scot Shaffer Macromolecules 29 1996 1010 1013
47. H.L. Trautenberg, T. Hözl, and D. Göritz Comput Theor Polym Sci 6 1996 135 141
48. J. Baschnagel, and K. Binder Physica A 204 1994 47 75
49. J. Baschnagel, K. Binder, P. Doruker, A. Gusev, O. Hahn, and K. Kremer Adv Polym Sci 152 2000 44 156
50. V. Tries, W. Paul, J. Baschnagel, and K. Binder J Chem Phys 106 2 1997 738 748
51. R. Sadus Molecular simulation of fluids Theory, algorithms and object-orientation 1999 Elsevier Amsterdam
52. K. Binder, and W. Paul J Polym Sci, Part B: Polym Phys 35 1997 1 31
53. F.W. Starr, S. Sastry, J.F. Douglas, and S.C. Glotzer Phys Rev Lett 89 2002 125501
54. H.P. Wittmann, K. Kremer, and K. Binder J Chem Phys 96 1992 6291 6306
55. M. Wolfgardt, J. Baschnagel, W. Paul, and K. Binder Phys Rev E 54 2 1996 1535 1543
56. K.A. Dawson, A. Lawlor, G.D. McCullagh, E. Zaccarelli, and P. Tartaglia Physica A 316 2002 115 134
57. K.A. Dawson, A. Lawlor, P. DeGregorio, G.D. McCullagh, E. Zaccarelli, and G. Fo Faraday Discuss 123 2003 13 26
58. A. Lawlor, D. Reagan, G.D. McCullagh, P. De Gregorio, P. Tartaglia, and K. Dawson Phys Rev Lett 89 24 2002 245503
59. E.W. Fischer, A. Bakai, A. Patkowski, W. Steffen, and L. Reinhardt J Non-Cryst Solids 307-310 2002 584
60. E. Zaccarelli, G. Foffi, K.A. Dawson, V. Buldyrev, F. Sciortino, and P. Tartaglia Phys Rev E 66 2002 041402
61. E. Zaccarelli, G. Foffi, K.A. Dawson, V. Buldyrev, F. Sciortino, and P. Tartaglia J Phys: Condens Matter 15 2003 S367
62. A. Lawlor, P. De Gregorio, and K.A. Dawson J Phys: Condens Matter 16 2004 S4841
63. A.J. Kovacs, J.J. Aklonis, J.M. Hutchinson, and A.R. Ramos J Polym Sci, Polym Phys Ed 17 1979 1097
64. I.M. Hodge J Non-Cryst Solids 169 1994 211